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CHEMDIV-ZINC04435623

 MMsINC code: MMs00935418
Type: Neutral
Formula: C18H26N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NCCN3CCCCC3C)ccc2nc1C
InChI:   InChI=1/C18H26N4O3S2/c1-13-5-3-4-9-22(13)10-8-19-18(23)12-20-27(24,25)15-6-7-16-17(11-15)26-14(2)21-16/h6-7,11,13,20H,3-5,8-10,12H2,1-2H3,(H,19,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.563 g/mol  logS: -3.05208  SlogP: 1.87362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604845  Sterimol/B1: 2.31609  Sterimol/B2: 3.94434  Sterimol/B3: 4.57941
  Sterimol/B4: 9.69899  Sterimol/L: 19.8343 
 
 Surface and Volume Properties
  Accessible surface: 696.657  Positive charged surface: 440.34  Negative charged surface: 256.317  Volume: 373.375
  Hydrophobic surface: 519.165  Hydrophilic surface: 177.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00935419
CHEMDIV-ZINC04435623